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MMsINC code: MMs02931226

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)\C=C(\C(O)=O)/C

InChI:

InChI=1/C14H17NO4/c1-10(14(17)18)9-13(16)15-8-7-11-3-5-12(19-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3821 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.16147	SlogP: 1.38477	Reactive groups: 0

Topological Properties
Globularity: 0.0562906	Sterimol/B1: 2.7574	Sterimol/B2: 3.19172	Sterimol/B3: 4.38376
Sterimol/B4: 4.99253	Sterimol/L: 17.7073

Surface and Volume Properties
Accessible surface: 529.919	Positive charged surface: 345.801	Negative charged surface: 184.117	Volume: 255.375
Hydrophobic surface: 392.975	Hydrophilic surface: 136.944

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02931227
PUBCHEM-ZINC02805933